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GridGenMolInfo Class Referenceabstract

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents. More...

#include <grid_interface.h>

Inheritance diagram for GridGenMolInfo:
ErgoMolInfo MyMolInfo

Public Member Functions

 GridGenMolInfo (int a, int b, int s)
 
virtual void getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
 
virtual void setShellRadii (real *shellRadii) const =0
 
virtual void getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
 
virtual void getExps (int *maxl, int **nucbas, real(**aa)[2]) const =0
 
virtual ~GridGenMolInfo ()
 

Public Attributes

int noOfAtoms
 
int noOfBasisFuncs
 
int noOfShells
 

Detailed Description

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents.

We prefer to provide virtual functions than just store data in order to reduce storage and need no destructor. This abstract interface also allows to share the code between different programs.

Constructor & Destructor Documentation

◆ GridGenMolInfo()

GridGenMolInfo::GridGenMolInfo ( int  a,
int  b,
int  s 
)
inline

◆ ~GridGenMolInfo()

virtual GridGenMolInfo::~GridGenMolInfo ( )
inlinevirtual

Member Function Documentation

◆ getAtom()

virtual void GridGenMolInfo::getAtom ( int  icent,
int *  cnt,
real(*)  coor[3],
int *  charge,
int *  mult 
) const
pure virtual

Implemented in MyMolInfo, MyMolInfo, and ErgoMolInfo.

Referenced by ErgoGridStream::ErgoGridStream().

◆ getBlocks()

virtual void GridGenMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int(*)  iblcks[2] 
) const
pure virtual

Implemented in MyMolInfo, MyMolInfo, and ErgoMolInfo.

Referenced by ActiveBfShells::setForBox().

◆ getExps()

virtual void GridGenMolInfo::getExps ( int *  maxl,
int **  nucbas,
real(**)  aa[2] 
) const
pure virtual

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

Referenced by RadialSchemeLMG::RadialSchemeLMG().

◆ setShellRadii()

virtual void GridGenMolInfo::setShellRadii ( real shellRadii) const
pure virtual

Implemented in MyMolInfo, MyMolInfo, and ErgoMolInfo.

Referenced by ActiveBfShells::ActiveBfShells().

Member Data Documentation

◆ noOfAtoms

int GridGenMolInfo::noOfAtoms

◆ noOfBasisFuncs

int GridGenMolInfo::noOfBasisFuncs

◆ noOfShells


The documentation for this class was generated from the following file: